(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid

C69H78N10O13 — CID 175170951

About (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid (PubChem CID 175170951) has the molecular formula C69H78N10O13 and a molecular weight of 1255.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid
• PubChem CID: 175170951
• Molecular Formula: C69H78N10O13
• Molecular Weight: 1255.44 g/mol
• Exact Mass: 1254.57
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid
• SMILES: NCCCC[C@@H](C(=O)O)N(C(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C(=O)[C@H](CO)NC(=O)CN
• InChI: InChI=1S/C69H78N10O13/c70-26-14-13-23-58(69(90)91)79(68(89)57(37-80)72-60(81)32-71)61(82)38-92-59-27-43(66(87)77-33-49(62(83)73-53-28-45(53)39-15-5-1-6-16-39)50(34-77)63(84)74-54-29-46(54)40-17-7-2-8-18-40)24-25-44(59)67(88)78-35-51(64(85)75-55-30-47(55)41-19-9-3-10-20-41)52(36-78)65(86)76-56-31-48(56)42-21-11-4-12-22-42/h1-12,15-22,24-25,27,45-58,80H,13-14,23,26,28-38,70-71H2,(H,72,81)(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,90,91)/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+/m1/s1
• InChIKey: RITJCVXCDRGSLI-DVLWJODKSA-N
• XLogP: 2.50
• TPSA: 342.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.44
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid (CID 175170951) is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(C(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C(=O)[C@H](CO)NC(=O)CN.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid?

The InChIKey is RITJCVXCDRGSLI-DVLWJODKSA-N. The full InChI is InChI=1S/C69H78N10O13/c70-26-14-13-23-58(69(90)91)79(68(89)57(37-80)72-60(81)32-71)61(82)38-92-59-27-43(66(87)77-33-49(62(83)73-53-28-45(53)39-15-5-1-6-16-39)50(34-77)63(84)74-54-29-46(54)40-17-7-2-8-18-40)24-25-44(59)67(88)78-35-51(64(85)75-55-30-47(55)41-19-9-3-10-20-41)52(36-78)65(86)76-56-31-48(56)42-21-11-4-12-22-42/h1-12,15-22,24-25,27,45-58,80H,13-14,23,26,28-38,70-71H2,(H,72,81)(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,90,91)/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid has a molecular weight of 1255.44 g/mol, XLogP of 2.50, 27 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 175170951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).